CID 52940198

Trans-6-hydroxyferuloyl-coa

Structural Information

Molecular Formula
C31H44N7O20P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4O)O)OC)O
InChI
InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
NWKKCROQKYNXQZ-GVNCYCPWSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

959.1575 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.16478 279.8
[M+Na]+ 982.14672 285.0
[M-H]- 958.15022 280.9
[M+NH4]+ 977.19132 281.2
[M+K]+ 998.12066 278.4
[M+H-H2O]+ 942.15476 263.6
[M+HCOO]- 1004.1557 281.8
[M+CH3COO]- 1018.1714 284.5
[M+Na-2H]- 980.13217 284.5
[M]+ 959.15695 283.3
[M]- 959.15805 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe